frag_48.mol2

药物开发中的基于结构的从头设计代码

#	Name:			HSH
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 23:22:30 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:23:29 1998

@<TRIPOS>MOLECULE
HSH
    3     2     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 S          -0.5040    0.0000    0.0000 S.3       1 SULFHYDRYL    0.0000 
      2 H2          0.4802    0.0563   -0.2102 H.spc     1 SULFHYDRYL    0.0000 
      3 H1         -0.8400    0.2460   -0.9180 H.spc     1 SULFHYDRYL    0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
@<TRIPOS>SUBSTRUCTURE
     1 SULFHYDRYL     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0